Materials Data on KCrH4(C2O5)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740544· OSTI ID:1740544

KCrH4(C2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.05 Å) K–O bond lengths. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.03 Å) Cr–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1740544
• Report Number(s): mp-1189653
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cr-H-K-O
KCrH4(C2O5)2
crystal structure